element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:34:12      -51.887138         0.933977
BFGS:    1 16:34:12      -51.922629         0.839495
BFGS:    2 16:34:12      -52.022384         0.492518
BFGS:    3 16:34:12      -52.071023         0.158304
BFGS:    4 16:34:13      -52.076805         0.005013
BFGS:    5 16:34:13      -52.076811         0.000058
BFGS:    6 16:34:13      -52.076811         0.000000
BFGS:    7 16:34:13      -52.076811         0.000000
Minimization converged after 7 steps.
Maximum force component: 3.0209410794456115e-29 eV/Angstrom
Maximum stress component: 4.7283381541170676e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 7.27033319e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 2.82892342e-35]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [9.34109341e-36 2.50000000e-01 5.00000000e-01]
 [4.01258460e-36 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.64931121e-33 7.50000000e-01]
 [5.00000000e-01 3.64931121e-33 2.50000000e-01]]
cellpar =  Cell([[6.807996040201502, -1.3552974146531237e-33, -3.152215023194035e-33], [-1.206618069045892e-33, 6.807996040201502, -2.205702723660924e-18], [-8.490217330020928e-34, -2.2057027236610225e-18, 6.807996040201502]])
forces =  [[ 8.27961629e-30 -5.59433533e-32  5.59433533e-32]
 [-1.53284788e-29  3.05150702e-63  7.09733979e-63]
 [ 5.59433533e-32  2.55661125e-29 -5.59433533e-32]
 [-5.59433533e-32 -2.37199818e-29  7.68496753e-48]
 [-2.79716767e-32  5.59433533e-32 -3.02094108e-29]
 [-1.74820499e-63 -5.59433533e-32  1.40977250e-29]
 [-5.59433533e-32  6.54537234e-30 -2.12061604e-48]
 [ 5.59433533e-32 -3.35660120e-30 -5.59433533e-32]
 [-1.79018731e-30  9.06246170e-51 -2.79716767e-32]
 [ 3.35660120e-30 -5.59433533e-32  5.59433533e-32]
 [-5.59433533e-32  5.59433533e-32  1.42655551e-29]
 [ 1.07036856e-63 -5.59433533e-32 -8.50338971e-30]]
stress =  [-4.72833815e-15 -4.72833815e-15 -4.72833815e-15  1.08349311e-30
 -1.41834081e-33  6.96541570e-50]
energy per atom =  -4.339734233274436
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0